(3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase编号: 113499
• 分子式: C11H17NO3
• 平均质量: 211.25758
• 单一同位素质量: 211.12084341
• SMILES: C12(C(C(/C(=N/O)/C1)(CC2)C)(C)C)C(=O)O
• Canonical SMILES: O/N=C/1\CC2(C(C1(C)CC2)(C)C)C(=O)O
• InChI: InChI=1S/C11H17NO3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12-15/h15H,4-6H2,1-3H3,(H,13,14)/b12-7+
• InChIKey: NSRBNLPONXTVQG-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC传统名: (3E)-3-(hydroxyimino)-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• 别名: 3-[(E)-Hydroxyimino]-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid

登记号

• CAS号: 100055-50-3
• MDL号: MFCD03659904
• PubChem SID: 162098007
• PubChem CID: 9554297

理论计算性质

• Acid pKa: 4.3951936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91818374
• LogD (pH = 7.4): -0.83761674
• Log P: 2.0542052
• 摩尔折射率: 54.506 cm^3
• 极化性: 21.507318 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.152

产品相关信息

• 纯度: 95+%
• 分类: Derivatives & analogs of Natural Compounds